CID 501218

Schembl7253610

Structural Information

Molecular Formula
C15H16ClNO3S
SMILES
CC1=CC(=C(C=C1)C)C(C)S(=O)(=O)C2=[N+](C(=CC=C2)Cl)[O-]
InChI
InChI=1S/C15H16ClNO3S/c1-10-7-8-11(2)13(9-10)12(3)21(19,20)15-6-4-5-14(16)17(15)18/h4-9,12H,1-3H3
InChIKey
HBBFBHDUTAFWEN-UHFFFAOYSA-N
Compound name
2-chloro-6-[1-(2,5-dimethylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

325.05396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06124 169.7
[M+Na]+ 348.04318 178.9
[M-H]- 324.04668 174.7
[M+NH4]+ 343.08778 183.2
[M+K]+ 364.01712 168.5
[M+H-H2O]+ 308.05122 168.0
[M+HCOO]- 370.05216 180.0
[M+CH3COO]- 384.06781 195.3
[M+Na-2H]- 346.02863 172.7
[M]+ 325.05341 172.7
[M]- 325.05451 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.